4JYJ

Crystal Structure of putative enoyl-CoA hydratase/isomerase from Novosphingobium aromaticivorans DSM 12444

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97920
Spacegroup name	P 21 3
Unit cell lengths	112.697, 112.697, 112.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.980 - 2.200
R-factor	0.1569
Rwork	0.154
R-free	0.20690
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.871
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.240
High resolution limit [Å]	2.200	2.000
Rmerge	0.115
Number of reflections	24422
<I/σ(I)>		1.72
Completeness [%]	99.4	98.2
Redundancy	5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	The drop was a mixture of 200 nl of 21.23 ml/ml protein with 200 nL of Hampton Research's Index HT condition G1 (25% PEG 3350, 200 mM NaCl, 100 mM Tris pH 8.5) equalibrated against a reservoir of 2.5 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 289K